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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002629 (4,5-Di-O-caffeoylquinic acid)
6474309 -OEChem-09042103063D 61 63 0 1 0 0 0 0 0999 V2000 -1.4630 -1.2189 -0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.0992 0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -2.8532 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -4.1904 2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -6.0254 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 -4.8233 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.3198 -2.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -2.7703 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 6.1642 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 2.0536 -1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 6.6616 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 3.0592 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -3.9071 0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9586 -2.4306 -0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0505 -3.0537 0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1189 -3.3911 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -3.5167 1.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7663 -4.4826 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 -4.9384 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -0.2504 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.0704 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 0.9180 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -1.0306 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 2.0137 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.8040 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 3.2325 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 0.2074 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 4.1355 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.6611 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 3.4830 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.7111 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 5.2888 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0779 1.6190 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 4.6366 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 1.6686 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 5.5394 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.1227 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.2094 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -3.9388 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -4.2312 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -2.8834 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -2.6535 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -5.4289 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -4.7314 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -2.4399 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -4.4745 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -6.7124 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 0.8238 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -0.4736 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.0413 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -1.3770 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.9432 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 0.2716 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 2.8191 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 0.3729 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 4.8220 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 2.0499 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 5.8286 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 1.5963 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 6.6669 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 3.2899 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6474309 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 43 38 97 80 61 117 114 112 93 107 8 13 122 103 39 49 113 102 95 84 81 62 42 94 26 90 109 108 58 27 104 88 100 78 79 37 25 85 71 15 44 10 74 31 99 106 41 66 55 89 53 92 23 63 52 47 48 69 22 24 18 16 33 75 118 35 29 11 64 110 82 76 50 83 51 91 46 57 123 45 30 28 59 98 60 87 121 119 14 65 32 9 17 56 96 40 101 73 3 5 54 115 4 67 20 105 2 21 111 70 120 68 12 72 86 19 77 7 116 34 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 0.34 14 0.28 15 0.28 17 0.28 19 0.66 2 -0.43 20 0.71 21 0.71 22 -0.14 23 -0.14 24 -0.18 25 -0.18 26 0.03 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 -0.15 36 0.08 37 0.08 4 -0.68 45 0.4 46 0.4 47 0.5 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.57 60 0.45 61 0.45 7 -0.57 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 19 anion 6 13 14 15 16 17 18 rings 6 26 28 30 32 34 36 rings 6 27 29 31 33 35 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 51 > <PUBCHEM_CONFORMER_ID> 0062CA4500000001 > <PUBCHEM_MMFF94_ENERGY> 96.316 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.279 > <PUBCHEM_SHAPE_FINGERPRINT> 10816530 23 17905050253730409011 10937287 8 18266736874738592466 11059845 2 18121468347238534634 11062273 29 8970323198540814323 11505856 67 18340758278664922717 12677640 9 18337396044679588109 12788726 201 18261663887150277475 14251764 75 18196655086053734456 14565420 104 18047754797698601433 14705955 166 18337666546567705698 15142526 21 18123469371905543501 15274700 21 18343306998237349865 15400415 2 18194401087174874988 15419008 47 17984705786385105154 15513586 35 16952836092412316612 15968369 153 17982165936121513884 15980000 95 18122064475534774263 16096371 109 17545043706556424329 16992779 147 17406565705927244273 20238998 120 18122904498113345903 20691028 202 18338233752887335420 21133410 62 18196948681291031472 21927370 108 17975989970080733771 27425 322 18053382102525242975 283562 15 18187920741718604715 354706 132 18408893932376623532 44280116 191 17908150876469048072 5171179 24 17617076441687913287 5223283 242 9726191315390285801 57527585 21 18199164296010353767 6058803 2 18188751882868746194 6201320 215 18339913922791845104 6673363 416 17977397350160697940 9555976 147 18192124115364269354 9849439 229 18265048042390916588 9961470 85 18268708312779250860 > <PUBCHEM_SHAPE_MULTIPOLES> 691.01 17.4 11.89 1.62 40.58 2.9 0.17 27.49 -0.54 -28 2.81 0.13 0.33 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1485.294 > <PUBCHEM_SHAPE_VOLUME> 376.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002629 (4,5-Di-O-caffeoylquinic acid)
